5-(5-chloro-2-methylphenyl)-6-(4-chlorophenyl)-2-(5-ethylsulfonyl-2-methoxyphenyl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one

C31H30Cl2N2O4S — CID 159677708

IUPAC5-(5-chloro-2-methylphenyl)-6-(4-chlorophenyl)-2-(5-ethylsulfonyl-2-methoxyphenyl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one
SMILESCCS(=O)(=O)c1ccc(OC)c(-c2cc3c(n2C(C)C)C(c2ccc(Cl)cc2)N(c2cc(Cl)ccc2C)C3=O)c1
InChIInChI=1S/C31H30Cl2N2O4S/c1-6-40(37,38)23-13-14-28(39-5)24(16-23)27-17-25-30(34(27)18(2)3)29(20-8-11-21(32)12-9-20)35(31(25)36)26-15-22(33)10-7-19(26)4/h7-18,29H,6H2,1-5H3
InChIKeyMUUYWFMIVCJLIB-UHFFFAOYSA-N
MW597.56 g/mol
LogP7.90
Rot. Bonds7

About 5-(5-chloro-2-methylphenyl)-6-(4-chlorophenyl)-2-(5-ethylsulfonyl-2-methoxyphenyl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one

5-(5-chloro-2-methylphenyl)-6-(4-chlorophenyl)-2-(5-ethylsulfonyl-2-methoxyphenyl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one (PubChem CID 159677708) has the molecular formula C31H30Cl2N2O4S and a molecular weight of 597.56 g/mol. Its IUPAC name is 5-(5-chloro-2-methylphenyl)-6-(4-chlorophenyl)-2-(5-ethylsulfonyl-2-methoxyphenyl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one.

Molecular Properties

Compound Name5-(5-chloro-2-methylphenyl)-6-(4-chlorophenyl)-2-(5-ethylsulfonyl-2-methoxyphenyl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one
PubChem CID159677708
Molecular FormulaC31H30Cl2N2O4S
Molecular Weight597.56 g/mol
Exact Mass596.13
IUPAC Name5-(5-chloro-2-methylphenyl)-6-(4-chlorophenyl)-2-(5-ethylsulfonyl-2-methoxyphenyl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one
SMILESCCS(=O)(=O)c1ccc(OC)c(-c2cc3c(n2C(C)C)C(c2ccc(Cl)cc2)N(c2cc(Cl)ccc2C)C3=O)c1
InChIInChI=1S/C31H30Cl2N2O4S/c1-6-40(37,38)23-13-14-28(39-5)24(16-23)27-17-25-30(34(27)18(2)3)29(20-8-11-21(32)12-9-20)35(31(25)36)26-15-22(33)10-7-19(26)4/h7-18,29H,6H2,1-5H3
InChIKeyMUUYWFMIVCJLIB-UHFFFAOYSA-N
XLogP7.90
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.56
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-(5-chloro-2-methylphenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile
CID 90058290
4-[5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-3-methoxybenzonitrile
CID 86766865
2-[4-[5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-5-methoxy-2-pyridinyl]acetonitrile
CID 86766923
5-(5-chloro-6-oxo-1H-pyridin-3-yl)-6-(4-chlorophenyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one
CID 90016580
2-bromo-5-(5-chloro-2-methylphenyl)-6-(5-chloro-2-pyridinyl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one
CID 90058431
4-[(4R)-5-(5-chloro-2-methylphenyl)-2-[2-(cyanomethyl)-5-methoxy-4-pyridinyl]-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile
CID 86767017
5-(5-chloro-2-methylphenyl)-4-(4-isocyanophenyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 86766877
4-[5-(5-chloro-2-methoxy-3-pyridinyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile
CID 86703230
4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-(4-methoxy-3-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 71678261
5-(3-chloro-6-oxocyclohexa-1,3-dien-1-yl)-6-(4-chlorophenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one
CID 160701490
(4E)-1-(5-chloro-2-methylphenyl)-5-(3,4-dimethoxyphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108701155
(4E)-5-(4-tert-butylphenyl)-1-(5-chloro-2-methylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108718210

Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-2-methylphenyl)-6-(4-chlorophenyl)-2-(5-ethylsulfonyl-2-methoxyphenyl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one?
The IUPAC name of 5-(5-chloro-2-methylphenyl)-6-(4-chlorophenyl)-2-(5-ethylsulfonyl-2-methoxyphenyl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one (CID 159677708) is 5-(5-chloro-2-methylphenyl)-6-(4-chlorophenyl)-2-(5-ethylsulfonyl-2-methoxyphenyl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one.
What is the SMILES notation for 5-(5-chloro-2-methylphenyl)-6-(4-chlorophenyl)-2-(5-ethylsulfonyl-2-methoxyphenyl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one?
The canonical SMILES for 5-(5-chloro-2-methylphenyl)-6-(4-chlorophenyl)-2-(5-ethylsulfonyl-2-methoxyphenyl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one is CCS(=O)(=O)c1ccc(OC)c(-c2cc3c(n2C(C)C)C(c2ccc(Cl)cc2)N(c2cc(Cl)ccc2C)C3=O)c1.
What is the InChIKey of 5-(5-chloro-2-methylphenyl)-6-(4-chlorophenyl)-2-(5-ethylsulfonyl-2-methoxyphenyl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one?
The InChIKey is MUUYWFMIVCJLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30Cl2N2O4S/c1-6-40(37,38)23-13-14-28(39-5)24(16-23)27-17-25-30(34(27)18(2)3)29(20-8-11-21(32)12-9-20)35(31(25)36)26-15-22(33)10-7-19(26)4/h7-18,29H,6H2,1-5H3.
What are the key properties of 5-(5-chloro-2-methylphenyl)-6-(4-chlorophenyl)-2-(5-ethylsulfonyl-2-methoxyphenyl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one?
5-(5-chloro-2-methylphenyl)-6-(4-chlorophenyl)-2-(5-ethylsulfonyl-2-methoxyphenyl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one has a molecular weight of 597.56 g/mol, XLogP of 7.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-2-methylphenyl)-6-(4-chlorophenyl)-2-(5-ethylsulfonyl-2-methoxyphenyl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one is sourced from PubChem (CID 159677708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).